[(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate

C17H25N3O3 — CID 137349801

IUPAC[(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate
SMILESCCNC(=O)CCC(=O)OC[C@@H]1CCN(C)[C@H]1c1cccnc1
InChIInChI=1S/C17H25N3O3/c1-3-19-15(21)6-7-16(22)23-12-14-8-10-20(2)17(14)13-5-4-9-18-11-13/h4-5,9,11,14,17H,3,6-8,10,12H2,1-2H3,(H,19,21)/t14-,17-/m0/s1
InChIKeyWOXOYXFKTXCZIL-YOEHRIQHSA-N
MW319.41 g/mol
LogP1.53
Rot. Bonds7

About [(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate

[(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate (PubChem CID 137349801) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is [(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate
PubChem CID137349801
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name[(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate
SMILESCCNC(=O)CCC(=O)OC[C@@H]1CCN(C)[C@H]1c1cccnc1
InChIInChI=1S/C17H25N3O3/c1-3-19-15(21)6-7-16(22)23-12-14-8-10-20(2)17(14)13-5-4-9-18-11-13/h4-5,9,11,14,17H,3,6-8,10,12H2,1-2H3,(H,19,21)/t14-,17-/m0/s1
InChIKeyWOXOYXFKTXCZIL-YOEHRIQHSA-N
XLogP1.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate?
The IUPAC name of [(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate (CID 137349801) is [(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate.
What is the SMILES notation for [(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate?
The canonical SMILES for [(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate is CCNC(=O)CCC(=O)OC[C@@H]1CCN(C)[C@H]1c1cccnc1.
What is the InChIKey of [(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate?
The InChIKey is WOXOYXFKTXCZIL-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-19-15(21)6-7-16(22)23-12-14-8-10-20(2)17(14)13-5-4-9-18-11-13/h4-5,9,11,14,17H,3,6-8,10,12H2,1-2H3,(H,19,21)/t14-,17-/m0/s1.
What are the key properties of [(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate?
[(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate has a molecular weight of 319.41 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl 4-(ethylamino)-4-oxobutanoate is sourced from PubChem (CID 137349801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).